methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate

C28H32N2O9 — CID 134925398

IUPACmethyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)N(C(C)=O)N21
InChIInChI=1S/C28H32N2O9/c1-19(31)29-24(32)14-22-26(38-17-21-12-8-5-9-13-21)23(18-37-16-20-10-6-4-7-11-20)39-28(30(22)29,27(34)36-3)15-25(33)35-2/h4-13,22-23,26H,14-18H2,1-3H3/t22-,23+,26-,28+/m0/s1
InChIKeyBJTKOQMLGUWJIX-CSXCRPTLSA-N
MW540.57 g/mol
LogP1.98
Rot. Bonds10

About methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate

methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate (PubChem CID 134925398) has the molecular formula C28H32N2O9 and a molecular weight of 540.57 g/mol. Its IUPAC name is methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate
PubChem CID134925398
Molecular FormulaC28H32N2O9
Molecular Weight540.57 g/mol
Exact Mass540.21
IUPAC Namemethyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)N(C(C)=O)N21
InChIInChI=1S/C28H32N2O9/c1-19(31)29-24(32)14-22-26(38-17-21-12-8-5-9-13-21)23(18-37-16-20-10-6-4-7-11-20)39-28(30(22)29,27(34)36-3)15-25(33)35-2/h4-13,22-23,26H,14-18H2,1-3H3/t22-,23+,26-,28+/m0/s1
InChIKeyBJTKOQMLGUWJIX-CSXCRPTLSA-N
XLogP1.98
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate with MolForge

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Related Compounds

(7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione
CID 146164453
butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate
CID 11113636
methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 11388476
tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate
CID 101155801
butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
CID 101194330
butyl (3aS,4S,5R,7R)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
CID 101194334
ethyl 3-(6-acetyloxy-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-3-oxo-2-phenylmethoxypropanoate
CID 170457930

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate?
The IUPAC name of methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate (CID 134925398) is methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate.
What is the SMILES notation for methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate?
The canonical SMILES for methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate is COC(=O)C[C@]1(C(=O)OC)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)N(C(C)=O)N21.
What is the InChIKey of methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate?
The InChIKey is BJTKOQMLGUWJIX-CSXCRPTLSA-N. The full InChI is InChI=1S/C28H32N2O9/c1-19(31)29-24(32)14-22-26(38-17-21-12-8-5-9-13-21)23(18-37-16-20-10-6-4-7-11-20)39-28(30(22)29,27(34)36-3)15-25(33)35-2/h4-13,22-23,26H,14-18H2,1-3H3/t22-,23+,26-,28+/m0/s1.
What are the key properties of methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate?
methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate has a molecular weight of 540.57 g/mol, XLogP of 1.98, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate is sourced from PubChem (CID 134925398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).